@MOLECULE 251611 66 71 1 SMALL USER_CHARGES @ATOM 1 S1 -4.9934 -1.9193 -2.7022 S 1 noname 0.0495 2 O1 -3.7851 -1.1805 -3.4301 O.2 1 noname -0.1896 3 O2 -6.2531 -0.9504 -2.6504 O.2 1 noname -0.1896 4 C1 -4.5480 -2.4371 -0.9955 C.3 1 noname 0.1277 5 C2 -5.4305 -3.3838 -3.6533 C.3 1 noname 0.0469 6 C3 -3.1081 -2.6053 -0.5821 C.2 1 noname 0.0572 7 C4 -5.1791 -1.4187 0.0215 C.3 1 noname -0.0016 8 C5 -5.2540 -3.8451 -1.0615 C.3 1 noname -0.0016 9 N1 -2.6735 -3.7125 0.1073 N.2 1 noname -0.2330 10 C6 -2.1161 -1.6251 -0.8684 C.2 1 noname 0.0543 11 C7 -6.6184 -1.7810 0.5053 C.3 1 noname 0.0488 12 C8 -5.9940 -4.2344 0.2522 C.3 1 noname 0.0488 13 C9 -1.3801 -4.0207 0.4150 C.2 1 noname 0.0576 14 O3 -2.5921 -0.4249 -1.3416 O.3 1 noname -0.2552 15 C10 -0.7492 -1.9668 -0.7113 C.2 1 noname 0.0732 16 O4 -6.8199 -3.1875 0.8417 O.3 1 noname -0.3811 17 N2 -0.4920 -3.1225 -0.0648 N.2 1 noname -0.2183 18 C11 -0.9678 -5.1756 1.1470 C.2 1 noname 0.0100 19 C12 -1.8173 0.7584 -1.1541 C.3 1 noname 0.0552 20 N3 0.3432 -1.2669 -1.2418 N.3 1 noname -0.0781 21 C13 0.4157 -5.5091 1.3717 C.2 1 noname -0.0150 22 C14 -1.9226 -6.0796 1.7027 C.2 1 noname 0.0158 23 C15 -0.8123 0.8595 -2.3037 C.3 1 noname -0.0107 24 C16 0.2583 -0.2448 -2.2707 C.3 1 noname 0.0416 25 C17 1.7241 -1.7096 -1.0652 C.3 1 noname 0.0285 26 C18 0.8219 -6.6475 2.0737 C.2 1 noname -0.0713 27 C19 1.6002 -4.8765 0.9862 C.2 1 noname -0.0328 28 C20 -1.4985 -7.2319 2.4115 C.2 1 noname 0.0234 29 C21 0.4707 -0.9533 -3.6482 C.3 1 noname 0.0628 30 C22 2.2082 -2.3697 -2.4085 C.3 1 noname 0.0599 31 N4 2.1662 -6.7070 2.1183 N.3 1 noname -0.0811 32 C23 -0.1292 -7.5403 2.6099 C.2 1 noname 0.0019 33 C24 2.6609 -5.6417 1.4640 C.2 1 noname -0.1112 34 O5 -2.4334 -8.0616 2.9108 O.3 1 noname -0.2748 35 O6 1.2704 -2.1841 -3.5292 O.3 1 noname -0.3783 36 C25 -2.7723 -7.6547 4.2284 C.3 1 noname 0.0423 37 H1 -5.6740 -4.1996 -2.9727 H 1 noname 0.0426 38 H2 -6.2939 -3.1647 -4.2815 H 1 noname 0.0426 39 H3 -4.5883 -3.6737 -4.2815 H 1 noname 0.0426 40 H4 -4.5527 -1.4638 0.9124 H 1 noname 0.0313 41 H5 -5.2831 -0.4812 -0.5247 H 1 noname 0.0313 42 H6 -6.0303 -3.7590 -1.8218 H 1 noname 0.0313 43 H7 -4.4561 -4.5786 -1.1779 H 1 noname 0.0313 44 H8 -6.7780 -1.2544 1.4462 H 1 noname 0.0567 45 H9 -7.2884 -1.6076 -0.3367 H 1 noname 0.0567 46 H10 -6.7043 -5.0193 -0.0078 H 1 noname 0.0567 47 H11 -5.2256 -4.4215 1.0023 H 1 noname 0.0567 48 H12 -2.5175 1.5894 -1.2399 H 1 noname 0.0572 49 H13 -1.2618 0.6071 -0.2286 H 1 noname 0.0572 50 H14 -2.9890 -5.8876 1.5842 H 1 noname 0.0658 51 H15 -1.3857 0.6970 -3.2164 H 1 noname 0.0307 52 H16 -0.2812 1.7995 -2.1539 H 1 noname 0.0307 53 H17 1.0492 0.3956 -1.8803 H 1 noname 0.0496 54 H18 2.3068 -0.8031 -0.9012 H 1 noname 0.0459 55 H19 1.6913 -2.4827 -0.2976 H 1 noname 0.0459 56 H20 1.6820 -3.9517 0.4150 H 1 noname 0.0643 57 H21 -0.5079 -1.2847 -3.9954 H 1 noname 0.0583 58 H22 1.0707 -0.2852 -4.2660 H 1 noname 0.0583 59 H23 3.1123 -1.8444 -2.7164 H 1 noname 0.0580 60 H24 2.2325 -3.4472 -2.2458 H 1 noname 0.0580 61 H25 2.7115 -7.4291 2.5670 H 1 noname 0.1522 62 H26 0.1812 -8.4316 3.1551 H 1 noname 0.0670 63 H27 3.7246 -5.4364 1.3434 H 1 noname 0.0789 64 H28 -2.9324 -8.5351 4.8507 H 1 noname 0.0535 65 H29 -1.9605 -7.0583 4.6446 H 1 noname 0.0535 66 H30 -3.6843 -7.0583 4.2011 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 19 23 1 25 24 20 1 26 20 25 1 27 21 26 1 28 21 27 1 29 22 28 2 30 23 24 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 2 35 27 33 2 36 28 34 1 37 28 32 1 38 29 35 1 39 30 35 1 40 31 33 1 41 34 36 1 42 5 37 1 43 5 38 1 44 5 39 1 45 7 40 1 46 7 41 1 47 8 42 1 48 8 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 12 47 1 53 19 48 1 54 19 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 25 55 1 61 27 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 32 62 1 68 33 63 1 69 36 64 1 70 36 65 1 71 36 66 1 @SUBSTRUCTURE 1 noname 1